tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate

C30H29FN2O2 — CID 163741581

IUPACtert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4cc(F)ccc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C30H29FN2O2/c1-29(2,3)35-28(34)33-30(16-7-17-30)23-13-10-21(11-14-23)27-25(20-8-5-4-6-9-20)18-22-12-15-24(31)19-26(22)32-27/h4-6,8-15,18-19H,7,16-17H2,1-3H3,(H,33,34)
InChIKeyLIFVRHDRVFBIHJ-UHFFFAOYSA-N
MW468.57 g/mol
LogP7.61
Rot. Bonds4

About tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 163741581) has the molecular formula C30H29FN2O2 and a molecular weight of 468.57 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID163741581
Molecular FormulaC30H29FN2O2
Molecular Weight468.57 g/mol
Exact Mass468.22
IUPAC Nametert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3nc4cc(F)ccc4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C30H29FN2O2/c1-29(2,3)35-28(34)33-30(16-7-17-30)23-13-10-21(11-14-23)27-25(20-8-5-4-6-9-20)18-22-12-15-24(31)19-26(22)32-27/h4-6,8-15,18-19H,7,16-17H2,1-3H3,(H,33,34)
InChIKeyLIFVRHDRVFBIHJ-UHFFFAOYSA-N
XLogP7.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate (CID 163741581) is tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nc4cc(F)ccc4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is LIFVRHDRVFBIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O2/c1-29(2,3)35-28(34)33-30(16-7-17-30)23-13-10-21(11-14-23)27-25(20-8-5-4-6-9-20)18-22-12-15-24(31)19-26(22)32-27/h4-6,8-15,18-19H,7,16-17H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 468.57 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(7-fluoro-3-phenylquinolin-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 163741581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).